REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2uwo_1_B DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.299 176.300 -0.002 0.000 0.893 -2 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 -2 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 -1 K N 1.683 122.082 120.400 -0.002 0.000 2.509 -1 K HA 0.968 5.288 4.320 0.000 0.000 0.266 -1 K C 0.921 177.521 176.600 -0.000 0.000 0.987 -1 K CA 0.027 56.314 56.287 -0.000 0.000 0.868 -1 K CB 0.825 33.326 32.500 0.001 0.000 1.421 -1 K HN 1.766 nan 8.250 nan 0.000 0.444 0 L N -1.121 120.103 121.223 0.002 0.000 6.032 0 L HA -0.431 3.909 4.340 0.000 0.000 0.053 0 L C 2.046 178.915 176.870 -0.001 0.000 2.286 0 L CA 1.522 56.364 54.840 0.003 0.000 1.682 0 L CB -1.844 40.219 42.059 0.007 0.000 2.737 0 L HN 0.922 nan 8.230 nan 0.000 0.986 1 c N 0.144 118.742 118.600 -0.003 0.000 2.419 1 c HA -0.078 4.492 4.570 0.000 0.000 0.283 1 c C 2.653 176.734 174.090 -0.015 0.000 1.373 1 c CA 1.096 57.417 56.329 -0.013 0.000 1.781 1 c CB -1.311 41.182 42.510 -0.027 0.000 1.886 1 c HN 0.780 nan 8.230 nan 0.000 0.520 2 S N -0.560 115.133 115.700 -0.011 0.000 2.593 2 S HA 0.167 4.637 4.470 0.000 0.000 0.217 2 S C 0.136 174.731 174.600 -0.008 0.000 0.966 2 S CA 0.025 58.219 58.200 -0.011 0.000 0.914 2 S CB -0.277 62.918 63.200 -0.009 0.000 0.776 2 S HN 0.407 nan 8.310 nan 0.000 0.523 3 L N 2.964 124.183 121.223 -0.007 0.000 2.272 3 L HA 0.472 4.812 4.340 0.000 0.000 0.284 3 L C -0.256 176.609 176.870 -0.008 0.000 1.045 3 L CA 0.184 55.020 54.840 -0.006 0.000 0.842 3 L CB 0.049 42.106 42.059 -0.004 0.000 1.224 3 L HN 0.185 nan 8.230 nan 0.000 0.430 4 D N 3.574 123.969 120.400 -0.009 0.000 2.692 4 D HA -0.305 4.335 4.640 0.000 0.000 0.233 4 D C 0.737 177.029 176.300 -0.014 0.000 1.172 4 D CA 1.415 55.409 54.000 -0.011 0.000 0.636 4 D CB -0.881 39.913 40.800 -0.010 0.000 1.028 4 D HN 0.907 nan 8.370 nan 0.000 0.419 5 N N -0.802 117.889 118.700 -0.015 0.000 2.714 5 N HA -0.225 4.515 4.740 0.000 0.000 0.250 5 N C 0.959 176.460 175.510 -0.015 0.000 1.117 5 N CA 2.357 55.396 53.050 -0.018 0.000 0.719 5 N CB -1.252 37.222 38.487 -0.021 0.000 1.081 5 N HN 1.142 nan 8.380 nan 0.000 0.557 6 G N -0.229 108.565 108.800 -0.010 0.000 2.168 6 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 6 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 6 G C 0.405 175.302 174.900 -0.005 0.000 0.997 6 G CA 1.026 46.123 45.100 -0.004 0.000 0.708 6 G HN 1.003 nan 8.290 nan 0.000 0.520 7 D N -2.751 117.643 120.400 -0.010 0.000 3.076 7 D HA -0.197 4.443 4.640 0.000 0.000 0.218 7 D C 0.754 177.042 176.300 -0.019 0.000 1.156 7 D CA 1.277 55.269 54.000 -0.013 0.000 0.921 7 D CB -1.655 39.140 40.800 -0.008 0.000 1.113 7 D HN 0.817 nan 8.370 nan 0.000 0.418 8 c N 0.084 118.670 118.600 -0.023 0.000 2.466 8 c HA 0.264 4.834 4.570 0.000 0.000 0.379 8 c C 1.873 175.926 174.090 -0.061 0.000 1.251 8 c CA -0.786 55.523 56.329 -0.034 0.000 2.263 8 c CB 1.122 43.618 42.510 -0.023 0.000 2.511 8 c HN 0.242 nan 8.230 nan 0.000 0.573 9 D N -0.055 120.291 120.400 -0.090 0.000 2.117 9 D HA -0.047 4.593 4.640 0.000 0.000 0.198 9 D C 1.574 177.762 176.300 -0.187 0.000 0.982 9 D CA 1.577 55.500 54.000 -0.128 0.000 0.828 9 D CB 0.321 41.029 40.800 -0.154 0.000 0.967 9 D HN 0.713 nan 8.370 nan 0.000 0.464 10 Q N -1.434 118.219 119.800 -0.245 0.000 3.016 10 Q HA 0.238 4.578 4.340 0.000 0.000 0.209 10 Q C -0.360 175.529 176.000 -0.185 0.000 1.139 10 Q CA -0.690 54.892 55.803 -0.369 0.000 0.342 10 Q CB 0.190 28.465 28.738 -0.771 0.000 5.522 10 Q HN -0.022 nan 8.270 nan 0.000 0.305 11 F N 0.989 120.903 119.950 -0.060 0.000 2.471 11 F HA 0.281 4.808 4.527 0.000 0.000 0.353 11 F C 0.211 175.976 175.800 -0.058 0.000 1.113 11 F CA -1.223 56.743 58.000 -0.057 0.000 1.262 11 F CB 0.447 39.465 39.000 0.029 0.000 1.146 11 F HN 0.225 nan 8.300 nan 0.000 0.578 12 c N 4.538 123.153 118.600 0.027 0.000 2.482 12 c HA 0.617 5.187 4.570 0.000 0.000 0.317 12 c C -0.817 173.125 174.090 -0.247 0.000 1.197 12 c CA -0.309 56.001 56.329 -0.032 0.000 1.432 12 c CB 0.208 42.695 42.510 -0.037 0.000 2.062 12 c HN 0.836 nan 8.230 nan 0.000 0.471 13 H N 2.406 121.504 119.070 0.046 0.000 2.821 13 H HA 0.405 4.961 4.556 -0.000 0.000 0.373 13 H C -1.032 174.307 175.328 0.019 0.000 1.165 13 H CA -0.445 55.619 56.048 0.025 0.000 1.154 13 H CB 2.046 31.821 29.762 0.021 0.000 1.765 13 H HN 0.648 nan 8.280 nan 0.000 0.549 14 E N 1.734 122.012 120.200 0.130 0.000 2.113 14 E HA 0.244 4.594 4.350 0.000 0.000 0.273 14 E C -0.696 175.947 176.600 0.071 0.000 0.924 14 E CA -0.400 56.045 56.400 0.075 0.000 0.764 14 E CB 1.741 31.466 29.700 0.043 0.000 1.104 14 E HN 0.402 nan 8.360 nan 0.000 0.406 15 E N 3.672 123.905 120.200 0.055 0.000 2.165 15 E HA 0.167 4.517 4.350 0.000 0.000 0.266 15 E C -0.418 176.197 176.600 0.024 0.000 0.889 15 E CA -0.351 56.070 56.400 0.034 0.000 0.756 15 E CB 1.382 31.098 29.700 0.026 0.000 1.131 15 E HN 0.456 nan 8.360 nan 0.000 0.411 16 Q N 1.093 120.903 119.800 0.018 0.000 1.036 16 Q HA -0.264 4.076 4.340 0.000 0.000 0.331 16 Q C 0.073 176.083 176.000 0.016 0.000 1.034 16 Q CA 0.623 56.434 55.803 0.014 0.000 0.584 16 Q CB -0.743 28.002 28.738 0.011 0.000 4.823 16 Q HN 0.465 nan 8.270 nan 0.000 0.458 17 N N 0.653 119.361 118.700 0.013 0.000 2.758 17 N HA 0.193 4.933 4.740 0.000 0.000 0.293 17 N C -1.529 173.989 175.510 0.014 0.000 1.273 17 N CA 0.770 53.828 53.050 0.013 0.000 1.022 17 N CB -0.008 38.485 38.487 0.009 0.000 1.334 17 N HN 0.458 nan 8.380 nan 0.000 0.519 18 S N -2.262 113.450 115.700 0.019 0.000 2.596 18 S HA 0.448 4.918 4.470 0.000 0.000 0.270 18 S C -0.642 173.975 174.600 0.029 0.000 1.155 18 S CA -0.760 57.452 58.200 0.020 0.000 0.827 18 S CB 1.301 64.512 63.200 0.017 0.000 1.130 18 S HN -0.178 nan 8.310 nan 0.000 0.467 19 V N 1.712 121.643 119.914 0.028 0.000 2.555 19 V HA 0.440 4.560 4.120 0.000 0.000 0.286 19 V C -0.405 175.718 176.094 0.047 0.000 1.044 19 V CA -0.175 62.147 62.300 0.036 0.000 1.026 19 V CB 1.073 32.911 31.823 0.024 0.000 0.981 19 V HN 0.737 nan 8.190 nan 0.000 0.480 20 V N 4.672 124.631 119.914 0.074 0.000 2.483 20 V HA 0.372 4.492 4.120 0.000 0.000 0.297 20 V C -0.094 176.069 176.094 0.115 0.000 1.027 20 V CA -0.553 61.797 62.300 0.083 0.000 0.855 20 V CB 1.653 33.527 31.823 0.086 0.000 0.995 20 V HN 0.994 nan 8.190 nan 0.000 0.424 21 c N 3.623 122.274 118.600 0.085 0.000 2.351 21 c HA 0.939 5.509 4.570 0.000 0.000 0.359 21 c C 0.707 174.864 174.090 0.113 0.000 1.193 21 c CA -0.276 56.106 56.329 0.089 0.000 2.270 21 c CB 1.251 43.780 42.510 0.031 0.000 2.369 21 c HN 1.062 nan 8.230 nan 0.000 0.553 22 S N -0.083 115.699 115.700 0.136 0.000 2.643 22 S HA 0.810 5.280 4.470 0.000 0.000 0.270 22 S C -1.181 173.415 174.600 -0.008 0.000 1.166 22 S CA -0.642 57.643 58.200 0.142 0.000 0.815 22 S CB 0.683 64.041 63.200 0.264 0.000 1.139 22 S HN 0.829 nan 8.310 nan 0.000 0.472 23 c N 0.673 119.252 118.600 -0.035 0.000 3.044 23 c HA 0.979 5.549 4.570 0.000 0.000 0.315 23 c C 0.956 174.953 174.090 -0.155 0.000 1.320 23 c CA -0.381 55.745 56.329 -0.338 0.000 1.582 23 c CB 1.099 43.509 42.510 -0.166 0.000 2.039 23 c HN 1.257 nan 8.230 nan 0.000 0.466 24 A N 0.860 123.497 122.820 -0.306 0.000 2.346 24 A HA 0.545 4.865 4.320 0.000 0.000 0.252 24 A C 0.366 178.095 177.584 0.242 0.000 1.089 24 A CA -0.121 51.988 52.037 0.120 0.000 0.797 24 A CB 0.133 19.177 19.000 0.073 0.000 1.047 24 A HN 0.924 nan 8.150 nan 0.000 0.494 25 R N -0.191 120.449 120.500 0.233 0.000 2.585 25 R HA 0.333 4.673 4.340 0.000 0.000 0.275 25 R C 1.088 177.492 176.300 0.173 0.000 1.018 25 R CA 1.389 57.593 56.100 0.174 0.000 1.072 25 R CB -0.168 30.209 30.300 0.127 0.000 0.953 25 R HN 1.797 nan 8.270 nan 0.000 0.419 26 G N 2.179 111.033 108.800 0.091 0.000 2.157 26 G HA2 -0.274 3.686 3.960 0.000 0.000 0.239 26 G HA3 -0.274 3.686 3.960 0.000 0.000 0.239 26 G C -0.839 173.952 174.900 -0.181 0.000 0.982 26 G CA 0.145 45.222 45.100 -0.039 0.000 0.650 26 G HN 0.578 nan 8.290 nan 0.000 0.527 27 Y N 0.555 120.851 120.300 -0.006 0.000 2.499 27 Y HA 0.649 5.199 4.550 -0.000 0.000 0.347 27 Y C 0.643 176.533 175.900 -0.016 0.000 0.987 27 Y CA -0.107 57.979 58.100 -0.024 0.000 1.044 27 Y CB 2.277 40.703 38.460 -0.056 0.000 1.245 27 Y HN 0.299 nan 8.280 nan 0.000 0.461 28 T N 0.343 114.984 114.554 0.145 0.000 2.829 28 T HA 0.503 4.853 4.350 0.000 0.000 0.280 28 T C -0.904 173.840 174.700 0.074 0.000 0.999 28 T CA -0.869 61.282 62.100 0.085 0.000 0.983 28 T CB 1.456 70.351 68.868 0.044 0.000 0.968 28 T HN 0.458 nan 8.240 nan 0.000 0.446 29 L N 3.166 124.419 121.223 0.050 0.000 2.513 29 L HA 0.527 4.867 4.340 0.000 0.000 0.272 29 L C 0.740 177.625 176.870 0.025 0.000 1.187 29 L CA 0.275 55.133 54.840 0.029 0.000 0.895 29 L CB -0.471 41.604 42.059 0.027 0.000 1.147 29 L HN 1.026 nan 8.230 nan 0.000 0.483 30 A N 3.791 126.622 122.820 0.018 0.000 2.327 30 A HA 0.169 4.489 4.320 0.000 0.000 0.255 30 A C 1.076 178.667 177.584 0.011 0.000 1.099 30 A CA -0.059 51.987 52.037 0.014 0.000 0.801 30 A CB 0.030 19.036 19.000 0.010 0.000 1.062 30 A HN 0.864 nan 8.150 nan 0.000 0.496 31 D N 0.636 121.041 120.400 0.009 0.000 2.172 31 D HA -0.200 4.440 4.640 0.000 0.000 0.196 31 D C 1.457 177.761 176.300 0.007 0.000 0.999 31 D CA 2.058 56.062 54.000 0.007 0.000 0.856 31 D CB -0.268 40.535 40.800 0.005 0.000 0.934 31 D HN 0.759 nan 8.370 nan 0.000 0.453 32 N N 0.166 118.868 118.700 0.005 0.000 2.609 32 N HA -0.044 4.696 4.740 0.000 0.000 0.190 32 N C 1.364 176.877 175.510 0.005 0.000 1.157 32 N CA 1.245 54.297 53.050 0.004 0.000 0.918 32 N CB -0.487 38.001 38.487 0.001 0.000 0.978 32 N HN 0.193 nan 8.380 nan 0.000 0.448 33 G N -0.311 108.493 108.800 0.007 0.000 2.168 33 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 33 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 33 G C 0.734 175.638 174.900 0.007 0.000 0.997 33 G CA 0.963 46.069 45.100 0.010 0.000 0.708 33 G HN 0.560 nan 8.290 nan 0.000 0.520 34 K N -0.783 119.616 120.400 -0.002 0.000 2.485 34 K HA 0.546 4.866 4.320 0.000 0.000 0.200 34 K C 1.394 177.977 176.600 -0.029 0.000 1.352 34 K CA 0.422 56.702 56.287 -0.012 0.000 0.953 34 K CB 0.562 33.056 32.500 -0.011 0.000 1.387 34 K HN 0.523 nan 8.250 nan 0.000 0.512 35 A N 1.178 123.985 122.820 -0.022 0.000 2.322 35 A HA 0.380 4.700 4.320 0.000 0.000 0.269 35 A C -0.307 177.262 177.584 -0.026 0.000 1.094 35 A CA -0.303 51.717 52.037 -0.028 0.000 0.807 35 A CB 0.301 19.294 19.000 -0.011 0.000 1.047 35 A HN 0.377 nan 8.150 nan 0.000 0.487 36 c N 2.814 121.390 118.600 -0.040 0.000 2.298 36 c HA 0.554 5.124 4.570 0.000 0.000 0.323 36 c C -0.226 173.962 174.090 0.164 0.000 1.284 36 c CA -0.632 55.700 56.329 0.004 0.000 1.577 36 c CB -0.271 42.106 42.510 -0.221 0.000 2.249 36 c HN 0.579 nan 8.230 nan 0.000 0.497 37 I N 4.850 125.533 120.570 0.188 0.000 2.354 37 I HA 0.345 4.515 4.170 0.000 0.000 0.292 37 I C -2.279 173.890 176.117 0.086 0.000 0.989 37 I CA -3.068 58.312 61.300 0.134 0.000 1.188 37 I CB 1.045 39.075 38.000 0.049 0.000 1.342 37 I HN 0.256 nan 8.210 nan 0.000 0.457 38 P HA 0.060 nan 4.420 nan 0.000 0.264 38 P C 1.118 178.294 177.300 -0.206 0.000 1.193 38 P CA 0.155 63.037 63.100 -0.364 0.000 0.763 38 P CB 0.429 31.937 31.700 -0.321 0.000 0.810 39 T N 0.326 114.750 114.554 -0.217 0.000 3.055 39 T HA 0.244 4.594 4.350 0.000 0.000 0.265 39 T C 0.875 175.514 174.700 -0.103 0.000 1.111 39 T CA 0.798 62.830 62.100 -0.114 0.000 1.118 39 T CB -0.306 68.513 68.868 -0.080 0.000 0.909 39 T HN 0.513 nan 8.240 nan 0.000 0.501 40 G N 1.189 109.907 108.800 -0.136 0.000 2.634 40 G HA2 0.581 4.541 3.960 0.000 0.000 0.309 40 G HA3 0.581 4.541 3.960 0.000 0.000 0.309 40 G C -3.129 171.684 174.900 -0.145 0.000 1.299 40 G CA -1.078 43.958 45.100 -0.107 0.000 0.798 40 G HN 0.140 nan 8.290 nan 0.000 0.490 41 P HA 0.355 nan 4.420 nan 0.000 0.274 41 P C -1.047 176.157 177.300 -0.159 0.000 1.237 41 P CA 0.029 62.967 63.100 -0.270 0.000 0.793 41 P CB 0.181 31.718 31.700 -0.272 0.000 0.977 42 Y N -2.328 117.936 120.300 -0.060 0.000 3.125 42 Y HA -0.156 4.394 4.550 0.000 0.000 0.200 42 Y C -1.422 174.434 175.900 -0.073 0.000 1.373 42 Y CA -0.359 57.712 58.100 -0.050 0.000 1.180 42 Y CB -2.973 35.469 38.460 -0.030 0.000 1.381 42 Y HN 0.392 nan 8.280 nan 0.000 0.501 43 P HA 0.237 nan 4.420 nan 0.000 0.269 43 P C 0.519 177.827 177.300 0.013 0.000 1.215 43 P CA -0.054 62.937 63.100 -0.181 0.000 0.780 43 P CB 0.680 32.109 31.700 -0.452 0.000 0.898 44 C N -0.522 118.827 119.300 0.082 0.000 2.689 44 C HA 0.587 5.047 4.460 0.000 0.000 0.409 44 C C 1.599 176.714 174.990 0.209 0.000 1.293 44 C CA 0.507 59.620 59.018 0.158 0.000 2.136 44 C CB -0.826 27.017 27.740 0.172 0.000 2.719 44 C HN 1.014 nan 8.230 nan 0.000 0.644 45 G N 1.782 110.665 108.800 0.138 0.000 2.162 45 G HA2 -0.179 3.781 3.960 0.000 0.000 0.260 45 G HA3 -0.179 3.781 3.960 0.000 0.000 0.260 45 G C -0.154 174.807 174.900 0.102 0.000 0.976 45 G CA 0.430 45.596 45.100 0.110 0.000 0.655 45 G HN 0.860 nan 8.290 nan 0.000 0.533 46 K N 0.832 121.299 120.400 0.112 0.000 2.206 46 K HA 0.406 4.726 4.320 0.000 0.000 0.264 46 K C 0.672 177.318 176.600 0.077 0.000 0.967 46 K CA -0.537 55.804 56.287 0.089 0.000 0.844 46 K CB 1.371 33.923 32.500 0.085 0.000 1.099 46 K HN 0.505 nan 8.250 nan 0.000 0.441 47 Q N 0.668 120.502 119.800 0.058 0.000 2.395 47 Q HA 0.018 4.359 4.340 0.000 0.000 0.271 47 Q C 0.242 176.281 176.000 0.064 0.000 1.026 47 Q CA 0.493 56.329 55.803 0.055 0.000 0.900 47 Q CB 0.337 29.098 28.738 0.039 0.000 1.266 47 Q HN 0.553 nan 8.270 nan 0.000 0.430 48 T N 0.525 115.127 114.554 0.079 0.000 3.629 48 T HA 0.447 4.797 4.350 0.000 0.000 0.317 48 T C 0.090 174.831 174.700 0.068 0.000 1.690 48 T CA -0.459 61.704 62.100 0.105 0.000 1.276 48 T CB -0.420 68.552 68.868 0.172 0.000 1.205 48 T HN 0.290 nan 8.240 nan 0.000 0.824 49 L N 0.000 121.250 121.223 0.044 0.000 2.949 49 L HA 0.000 4.340 4.340 0.000 0.000 0.249 49 L CA 0.000 54.859 54.840 0.031 0.000 0.813 49 L CB 0.000 42.072 42.059 0.022 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502